w90_wannier90_readwrite

public subroutine w90_wannier90_readwrite_read_special(settings, atom_data, kmesh_input, kmesh_info, kpt_latt, wann_control, proj, proj_input, select_proj, w90_system, w90_calculation, real_lattice, bohr, mp_grid, num_bands, exclude_bands, num_kpts, num_proj, num_wann, gamma_only, lhasproj, use_bloch_phases, distk, stdout, error, comm)

Read parameters and calculate derived values

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(atom_data_type),	intent(inout)		::	atom_data
type(kmesh_input_type),	intent(inout)		::	kmesh_input
type(kmesh_info_type),	intent(inout)		::	kmesh_info
real(kind=dp),	intent(inout),	allocatable	::	kpt_latt(:,:)
type(wann_control_type),	intent(inout)		::	wann_control
type(proj_type),	intent(inout),	allocatable	::	proj(:)
type(proj_type),	intent(inout),	allocatable	::	proj_input(:)
type(select_projection_type),	intent(inout)		::	select_proj
type(w90_system_type),	intent(inout)		::	w90_system
type(w90_calculation_type),	intent(inout)		::	w90_calculation
real(kind=dp),	intent(inout)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	bohr
integer,	intent(inout)		::	mp_grid(3)
integer,	intent(inout)		::	num_bands
integer,	intent(inout),	allocatable	::	exclude_bands(:)
integer,	intent(inout)		::	num_kpts
integer,	intent(inout)		::	num_proj
integer,	intent(inout)		::	num_wann
logical,	intent(inout)		::	gamma_only
logical,	intent(inout)		::	lhasproj
logical,	intent(inout)		::	use_bloch_phases
integer,	intent(inout),	allocatable	::	distk(:)
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_wannier90_readwrite_read(settings, band_plot, dis_control, dis_spheres, dis_manifold, fermi_energy_list, fermi_surface_data, output_file, wvfn_read, wann_control, real_space_ham, kpoint_path, w90_system, tran, print_output, wann_plot, ws_region, real_lattice, w90_calculation, bohr, symmetrize_eps, num_bands, num_kpts, num_wann, optimisation, calc_only_A, cp_pp, gamma_only, lsitesymmetry, use_bloch_phases, seedname, stdout, error, comm)

Read parameters and calculate derived values

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(band_plot_type),	intent(inout)		::	band_plot
type(dis_control_type),	intent(inout)		::	dis_control
type(dis_spheres_type),	intent(inout)		::	dis_spheres
type(dis_manifold_type),	intent(inout)		::	dis_manifold
real(kind=dp),	intent(inout),	allocatable	::	fermi_energy_list(:)
type(fermi_surface_plot_type),	intent(inout)		::	fermi_surface_data
type(output_file_type),	intent(inout)		::	output_file
type(wvfn_read_type),	intent(inout)		::	wvfn_read
type(wann_control_type),	intent(inout)		::	wann_control
type(real_space_ham_type),	intent(inout)		::	real_space_ham
type(kpoint_path_type),	intent(inout)		::	kpoint_path
type(w90_system_type),	intent(inout)		::	w90_system
type(transport_type),	intent(inout)		::	tran
type(print_output_type),	intent(inout)		::	print_output
type(wannier_plot_type),	intent(inout)		::	wann_plot
type(ws_region_type),	intent(inout)		::	ws_region
real(kind=dp),	intent(inout)		::	real_lattice(3,3)
type(w90_calculation_type),	intent(inout)		::	w90_calculation
real(kind=dp),	intent(in)		::	bohr
real(kind=dp),	intent(inout)		::	symmetrize_eps
integer,	intent(inout)		::	num_bands
integer,	intent(inout)		::	num_kpts
integer,	intent(inout)		::	num_wann
integer,	intent(inout)		::	optimisation
logical,	intent(out)		::	calc_only_A
logical,	intent(out)		::	cp_pp
logical,	intent(inout)		::	gamma_only
logical,	intent(inout)		::	lsitesymmetry
logical,	intent(out)		::	use_bloch_phases
character(len=*),	intent(in)		::	seedname
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_sym(settings, symmetrize_eps, lsitesymmetry, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
real(kind=dp),	intent(inout)		::	symmetrize_eps
logical,	intent(inout)		::	lsitesymmetry
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_w90_calcs(settings, w90_calculation, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(w90_calculation_type),	intent(inout)		::	w90_calculation
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_transport(settings, transport, tran, restart, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(in)		::	transport
type(transport_type),	intent(inout)		::	tran
character(len=*),	intent(inout)		::	restart
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_dist_cutoff(settings, real_space_ham, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(real_space_ham_type),	intent(inout)		::	real_space_ham
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_wannierise(settings, wann_control, num_wann, stdout, iprint, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(wann_control_type),	intent(inout)		::	wann_control
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	stdout
integer,	intent(in)		::	iprint
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_disentangle(settings, dis_control, dis_spheres, num_bands, num_wann, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(dis_control_type),	intent(inout)		::	dis_control
type(dis_spheres_type),	intent(inout)		::	dis_spheres
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_wann
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_post_proc(settings, cp_pp, pp_only_A, postproc_setup, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(inout)		::	cp_pp
logical,	intent(inout)		::	pp_only_A
logical,	intent(inout)		::	postproc_setup
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_restart(settings, w90_calculation, seedname, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(w90_calculation_type),	intent(inout)		::	w90_calculation
character(len=*),	intent(in)		::	seedname
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_outfiles(settings, output_file, num_kpts, num_valence_bands, disentanglement, gamma_only, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(output_file_type),	intent(inout)		::	output_file
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_valence_bands
logical,	intent(in)		::	disentanglement
logical,	intent(in)		::	gamma_only
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_plot_info(settings, wvfn_read, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(wvfn_read_type),	intent(inout)		::	wvfn_read
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_band_plot(settings, band_plot, num_wann, has_kpath, has_explicit_kpath, bands_plot, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(band_plot_type),	intent(inout)		::	band_plot
integer,	intent(in)		::	num_wann
logical,	intent(in)		::	has_kpath
logical,	intent(in)		::	has_explicit_kpath
logical,	intent(in)		::	bands_plot
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_wann_plot(settings, wann_plot, num_wann, wannier_plot, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(wannier_plot_type),	intent(inout)		::	wann_plot
integer,	intent(in)		::	num_wann
logical,	intent(in)		::	wannier_plot
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_fermi_surface(settings, fermi_surface_data, fermi_surface_plot, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(fermi_surface_plot_type),	intent(inout)		::	fermi_surface_data
logical,	intent(in)		::	fermi_surface_plot
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_one_dim(settings, w90_calculation, band_plot, real_space_ham, tran_read_ht, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(w90_calculation_type),	intent(in)		::	w90_calculation
type(band_plot_type),	intent(in)		::	band_plot
type(real_space_ham_type),	intent(inout)		::	real_space_ham
logical,	intent(in)		::	tran_read_ht
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_hamil(settings, hamiltonian, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(real_space_ham_type),	intent(inout)		::	hamiltonian
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_bloch_phase(settings, use_bloch_phases, disentanglement, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
logical,	intent(inout)		::	use_bloch_phases
logical,	intent(in)		::	disentanglement
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_explicit_kpts(settings, w90_calculation, kmesh_info, num_kpts, bohr, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(w90_calculation_type),	intent(in)		::	w90_calculation
type(kmesh_info_type),	intent(inout)		::	kmesh_info
integer,	intent(in)		::	num_kpts
real(kind=dp),	intent(in)		::	bohr
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_projections(settings, proj, proj_input, use_bloch_phases, lhasproj, guiding_centres, select_proj, num_proj, atom_data, recip_lattice, num_wann, gamma_only, spinors, bohr, stdout, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(proj_type),	intent(inout),	allocatable	::	proj(:)
type(proj_type),	intent(inout),	allocatable	::	proj_input(:)
logical,	intent(in)		::	use_bloch_phases
logical,	intent(out)		::	lhasproj
logical,	intent(in)		::	guiding_centres
type(select_projection_type),	intent(inout)		::	select_proj
integer,	intent(inout)		::	num_proj
type(atom_data_type),	intent(in)		::	atom_data
real(kind=dp),	intent(in)		::	recip_lattice(3,3)
integer,	intent(in)		::	num_wann
logical,	intent(in)		::	gamma_only
logical,	intent(in)		::	spinors
real(kind=dp),	intent(in)		::	bohr
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

private subroutine w90_wannier90_readwrite_read_constrained_centres(settings, wann_control, real_lattice, num_wann, iprint, stdout, error, comm)

Arguments

Type	Intent	Attributes		Name
type(settings_type),	intent(inout)		::	settings
type(wann_control_type),	intent(inout)		::	wann_control
real(kind=dp),	intent(in)		::	real_lattice(3,3)
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	iprint
integer,	intent(in)		::	stdout
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_wannier90_readwrite_write(atom_data, band_plot, dis_control, dis_spheres, fermi_energy_list, fermi_surface_data, kpt_latt, output_file, wvfn_read, wann_control, proj, proj_input, real_space_ham, select_proj, kpoint_path, tran, print_output, wannier_data, wann_plot, w90_calculation, real_lattice, symmetrize_eps, mp_grid, num_bands, num_kpts, num_proj, num_wann, optimisation, cp_pp, gamma_only, lsitesymmetry, spinors, use_bloch_phases, stdout)

write wannier90 parameters to stdout

Arguments

Type	Intent	Attributes		Name
type(atom_data_type),	intent(in)		::	atom_data
type(band_plot_type),	intent(in)		::	band_plot
type(dis_control_type),	intent(in)		::	dis_control
type(dis_spheres_type),	intent(in)		::	dis_spheres
real(kind=dp),	intent(in),	allocatable	::	fermi_energy_list(:)
type(fermi_surface_plot_type),	intent(in)		::	fermi_surface_data
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
type(output_file_type),	intent(in)		::	output_file
type(wvfn_read_type),	intent(in)		::	wvfn_read
type(wann_control_type),	intent(in)		::	wann_control
type(proj_type),	intent(in),	allocatable	::	proj(:)
type(proj_type),	intent(in),	allocatable	::	proj_input(:)
type(real_space_ham_type),	intent(in)		::	real_space_ham
type(select_projection_type),	intent(in)		::	select_proj
type(kpoint_path_type),	intent(in)		::	kpoint_path
type(transport_type),	intent(in)		::	tran
type(print_output_type),	intent(in)		::	print_output
type(wannier_data_type),	intent(in)		::	wannier_data
type(wannier_plot_type),	intent(in)		::	wann_plot
type(w90_calculation_type),	intent(in)		::	w90_calculation
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	symmetrize_eps
integer,	intent(in)		::	mp_grid(3)
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_proj
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	optimisation
logical,	intent(in)		::	cp_pp
logical,	intent(in)		::	gamma_only
logical,	intent(in)		::	lsitesymmetry
logical,	intent(in)		::	spinors
logical,	intent(in)		::	use_bloch_phases
integer,	intent(in)		::	stdout

public subroutine w90_wannier90_readwrite_w90_dealloc(atom_data, band_plot, dis_spheres, dis_manifold, exclude_bands, kmesh_input, kpt_latt, wann_control, proj, proj_input, select_proj, kpoint_path, wannier_data, wann_plot, eigval, error, comm)

Arguments

Type	Intent	Attributes		Name
type(atom_data_type),	intent(inout)		::	atom_data
type(band_plot_type),	intent(inout)		::	band_plot
type(dis_spheres_type),	intent(inout)		::	dis_spheres
type(dis_manifold_type),	intent(inout)		::	dis_manifold
integer,	intent(inout),	allocatable	::	exclude_bands(:)
type(kmesh_input_type),	intent(inout)		::	kmesh_input
real(kind=dp),	intent(inout),	allocatable	::	kpt_latt(:,:)
type(wann_control_type),	intent(inout)		::	wann_control
type(proj_type),	intent(inout),	allocatable	::	proj(:)
type(proj_type),	intent(inout),	allocatable	::	proj_input(:)
type(select_projection_type),	intent(inout)		::	select_proj
type(kpoint_path_type),	intent(inout)		::	kpoint_path
type(wannier_data_type),	intent(inout)		::	wannier_data
type(wannier_plot_type),	intent(inout)		::	wann_plot
real(kind=dp),	intent(inout),	allocatable	::	eigval(:,:)
type(w90_error_type),	intent(out),	allocatable	::	error
type(w90_comm_type),	intent(in)		::	comm

public subroutine w90_wannier90_readwrite_write_chkpt(chkpt, exclude_bands, wannier_data, kmesh_info, kpt_latt, num_kpts, dis_manifold, num_bands, num_wann, u_matrix, u_matrix_opt, m_matrix, mp_grid, real_lattice, omega_invariant, have_disentangled, iprint, stdout, seedname)

Write checkpoint file IMPORTANT! If you change the chkpt format, adapt accordingly also the w90chk2chk.x utility! note that this routine writes the full u_matrix and the m_matrix --remember to gather them from u_matrix_loc and m_matrix_loc first! (nothing here is parallel)

Arguments

Type	Intent	Attributes		Name
character(len=*),	intent(in)		::	chkpt
integer,	intent(in),	allocatable	::	exclude_bands(:)
type(wannier_data_type),	intent(in)		::	wannier_data
type(kmesh_info_type),	intent(in)		::	kmesh_info
real(kind=dp),	intent(in)		::	kpt_latt(:,:)
integer,	intent(in)		::	num_kpts
type(dis_manifold_type),	intent(in)		::	dis_manifold
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_wann
complex(kind=dp),	intent(in)		::	u_matrix(:,:,:)
complex(kind=dp),	intent(in)		::	u_matrix_opt(:,:,:)
complex(kind=dp),	intent(in)		::	m_matrix(:,:,:,:)
integer,	intent(in)		::	mp_grid(3)
real(kind=dp),	intent(in)		::	real_lattice(3,3)
real(kind=dp),	intent(in)		::	omega_invariant
logical,	intent(in)		::	have_disentangled
integer,	intent(in)		::	iprint
integer,	intent(in)		::	stdout
character(len=*),	intent(in)		::	seedname

public subroutine w90_wannier90_readwrite_memory_estimate(atom_data, kmesh_info, wann_control, proj_input, print_output, num_bands, num_kpts, num_proj, num_wann, optimisation, gamma_only, stdout)

Estimate how much memory we will allocate

Arguments

Type	Intent	Attributes		Name
type(atom_data_type),	intent(in)		::	atom_data
type(kmesh_info_type),	intent(in)		::	kmesh_info
type(wann_control_type),	intent(in)		::	wann_control
type(proj_type),	intent(in),	allocatable	::	proj_input(:)
type(print_output_type),	intent(in)		::	print_output
integer,	intent(in)		::	num_bands
integer,	intent(in)		::	num_kpts
integer,	intent(in)		::	num_proj
integer,	intent(in)		::	num_wann
integer,	intent(in)		::	optimisation
logical,	intent(in)		::	gamma_only
integer,	intent(in)		::	stdout

w90_wannier90_readwrite Module

Contents

Subroutines

Uses

Used by

Subroutines

Arguments

Arguments

private subroutine w90_wannier90_readwrite_read_sym(settings, symmetrize_eps, lsitesymmetry, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_w90_calcs(settings, w90_calculation, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_transport(settings, transport, tran, restart, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_dist_cutoff(settings, real_space_ham, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_wannierise(settings, wann_control, num_wann, stdout, iprint, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_disentangle(settings, dis_control, dis_spheres, num_bands, num_wann, bohr, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_post_proc(settings, cp_pp, pp_only_A, postproc_setup, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_restart(settings, w90_calculation, seedname, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_outfiles(settings, output_file, num_kpts, num_valence_bands, disentanglement, gamma_only, error, comm)

Arguments

private subroutine w90_wannier90_readwrite_read_plot_info(settings, wvfn_read, error, comm)

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private subroutine w90_wannier90_readwrite_read_band_plot(settings, band_plot, num_wann, has_kpath, has_explicit_kpath, bands_plot, error, comm)

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private subroutine w90_wannier90_readwrite_read_wann_plot(settings, wann_plot, num_wann, wannier_plot, error, comm)

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private subroutine w90_wannier90_readwrite_read_fermi_surface(settings, fermi_surface_data, fermi_surface_plot, error, comm)

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private subroutine w90_wannier90_readwrite_read_one_dim(settings, w90_calculation, band_plot, real_space_ham, tran_read_ht, error, comm)

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private subroutine w90_wannier90_readwrite_read_hamil(settings, hamiltonian, error, comm)

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private subroutine w90_wannier90_readwrite_read_bloch_phase(settings, use_bloch_phases, disentanglement, error, comm)

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private subroutine w90_wannier90_readwrite_read_explicit_kpts(settings, w90_calculation, kmesh_info, num_kpts, bohr, error, comm)

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private subroutine w90_wannier90_readwrite_read_projections(settings, proj, proj_input, use_bloch_phases, lhasproj, guiding_centres, select_proj, num_proj, atom_data, recip_lattice, num_wann, gamma_only, spinors, bohr, stdout, error, comm)

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private subroutine w90_wannier90_readwrite_read_constrained_centres(settings, wann_control, real_lattice, num_wann, iprint, stdout, error, comm)

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public subroutine w90_wannier90_readwrite_w90_dealloc(atom_data, band_plot, dis_spheres, dis_manifold, exclude_bands, kmesh_input, kpt_latt, wann_control, proj, proj_input, select_proj, kpoint_path, wannier_data, wann_plot, eigval, error, comm)

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public subroutine w90_wannier90_readwrite_write_chkpt(chkpt, exclude_bands, wannier_data, kmesh_info, kpt_latt, num_kpts, dis_manifold, num_bands, num_wann, u_matrix, u_matrix_opt, m_matrix, mp_grid, real_lattice, omega_invariant, have_disentangled, iprint, stdout, seedname)

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public subroutine w90_wannier90_readwrite_memory_estimate(atom_data, kmesh_info, wann_control, proj_input, print_output, num_bands, num_kpts, num_proj, num_wann, optimisation, gamma_only, stdout)

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